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1,858 Commits 30 Branches 18 Tags 61 MiB
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1858 Commits

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Author SHA1 Message Date
Emmanuel Giner LCT
ff4f6d1c98 modifs in ec_lyp 2019-06-08 16:39:12 +02:00
Anthony Scemama
231b071d78
Merge pull request #45 from QuantumPackage/dev-lcpq 
Dev lcpq
 2019-06-08 16:24:33 +02:00
Anthony Scemama
22ab996d00 Merge branch 'anbenali-Fix_Bug_ECP' 2019-06-08 15:52:55 +02:00
Anthony Scemama
00375418e5 Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP 2019-06-08 15:52:33 +02:00
Anthony Scemama
cf4f9990bc Updated citation.ccf 2019-06-08 15:44:18 +02:00
Anthony Scemama
c7dedf49ed More efficient multi-state selection 2019-06-08 15:14:57 +02:00
Anthony Scemama
4c5759fe6f Modified README 2019-06-08 15:14:38 +02:00
Anthony Scemama
c7ef5fc8c7 Fixed tests 2019-06-05 18:57:17 +02:00
Anthony Scemama
3c6b417ae7 Type conversion 2019-06-05 18:00:04 +02:00
Anthony Scemama
9c028127a0 Updated configure 2019-06-05 17:48:19 +02:00
Anthony Scemama
ab10efa313 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-06-05 17:39:13 +02:00
Anthony Scemama
f36629173d Updated configure 2019-06-05 17:39:01 +02:00
Anthony Scemama
8a127a9bab added selection_weight to fci slave 2019-06-05 17:34:36 +02:00
Anthony Scemama
8cdcd08579 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-06-05 17:28:46 +02:00
Anthony Scemama
720a63aadf Bubblewrap and libcap install scripts 2019-06-05 17:28:15 +02:00
Anthony Scemama
b71579ab43 Moved print_e_components 2019-06-05 16:17:53 +02:00
Anthony Scemama
7c285bddf3 Printing of components of energy: 2019-06-05 15:38:05 +02:00
Anthony Scemama
453cfa0b65 Improved weights 2019-06-05 15:07:36 +02:00
Emmanuel Giner LCT
71c186e67a added gradients of the squared of the total density 2019-06-04 19:35:09 +02:00
Anthony Scemama
04ca07a540 Modified weighted selection for exp 2019-06-04 18:13:52 +02:00
Anthony Scemama
f514ba0acd Fixed bug in deterministic variance 2019-06-04 18:11:50 +02:00
Anthony Scemama
bd9816d6e3 Fixed ZMQ stalling because of pseudo_sym 2019-06-04 18:10:56 +02:00
Anthony Scemama
6455b281ff Compiles 2019-06-04 11:56:06 +02:00
Anthony Scemama
a1c9ec2503 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-06-04 11:39:11 +02:00
Anthony Scemama
4a72ca6b12 Added switch for multiple selection weights, including variance 2019-06-04 11:20:00 +02:00
Anthony Scemama
ce0a5f4e70 Added selection factor 2019-06-04 11:16:20 +02:00
Anthony Scemama
e53e7585f9 Fixed rPT2 small bug 2019-06-04 11:15:43 +02:00
Anthony Scemama
fedc20dc31 rPT2 matching instead of pt2 matching 2019-06-04 11:14:42 +02:00
Barthelemy Pradines LCT
4093466b95 fixed little bug 2019-05-31 17:43:05 +02:00
Barthelemy Pradines LCT
419681278b Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-05-31 17:37:43 +02:00
Barthelemy Pradines LCT
e13175e328 added regular_range_Hartree_operator 2019-05-31 17:36:16 +02:00
Emmanuel Giner LCT
f343b5c00a Merge branch 'dev-lcpq' into dev-lct 2019-05-31 15:35:35 +02:00
Emmanuel Giner LCT
9acc90d659 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-05-31 15:35:01 +02:00
anbenali
70536970b0 Fix small format issue in ECP 2019-05-29 12:03:06 -05:00
Emmanuel Giner LCT
76ead1cdfb added ec_lyp 2019-05-28 19:31:47 +02:00
Anthony Scemama
6d15bf2c6d Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-05-28 18:49:34 +02:00
Anthony Scemama
96c17686b4 fixed bugs with dummy atom and becke grid 2019-05-28 18:49:21 +02:00
Anthony Scemama
982855eeb5 AVX work with AMD 2019-05-28 15:39:11 +02:00
Anthony Scemama
d50cca6f88 Updated atomic data 2019-05-28 15:39:11 +02:00
Anthony Scemama
714d53363e Update documentation and qp_set_frozne_core 2019-05-28 15:39:11 +02:00
Anthony Scemama
7bc6c7e709 Fixed tests 2019-05-28 15:39:11 +02:00
Anthony Scemama
926378c1bc Fixed tests 2019-05-28 15:39:11 +02:00
Anthony Scemama
f74e57ddef Fixing travis 2019-05-28 15:39:11 +02:00
Anthony Scemama
b86a5ba963 research.bib 2019-05-28 15:39:09 +02:00
Anthony Scemama
3d70b0f9c2 Deterministic PT2 for < 1000 dets 2019-05-28 15:39:09 +02:00
Anouar Benali
f133cb1e9f NCSU ECP and Basis set (#41) 
* Adding Basis Sets and ECP from NCSU. When available He core ECP are chosen instead of large core. This applies to Na Mg Al Si P S Cl and Ar

*  ECP from ncsu

* Update Readme file with description of Basis Set
 2019-05-28 15:39:09 +02:00
Anthony Scemama
a4e328d40d Added EPYC config file 2019-05-28 15:39:09 +02:00
Anthony Scemama
e98f745dba Removed install and uninstall from create_executables_list.sh 2019-05-28 15:39:09 +02:00
Anthony Scemama
bdc56d4ee3
Merge pull request #42 from QuantumPackage/dev-lcpq 
Dev lcpq
 2019-05-28 13:51:38 +02:00
Anthony Scemama
7f5448fd9e
Merge branch 'master' into dev-lcpq 2019-05-28 13:50:32 +02:00